4-(dimethylamino)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}butanamide

• ChemBase ID: 779375
• Molecular Formular: C17H24FN3O2
• Molecular Mass: 321.3897632
• Monoisotopic Mass: 321.18525524
• SMILES: N1(C(=O)CC(C1)NC(=O)CCCN(C)C)Cc1cc(F)ccc1
• Canonical SMILES: CN(CCCC(=O)NC1CC(=O)N(C1)Cc1cccc(c1)F)C
• InChI: InChI=1S/C17H24FN3O2/c1-20(2)8-4-7-16(22)19-15-10-17(23)21(12-15)11-13-5-3-6-14(18)9-13/h3,5-6,9,15H,4,7-8,10-12H2,1-2H3,(H,19,22)
• InChIKey: KOTGUPSVLNPVST-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(dimethylamino)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}butanamide
• IUPAC Traditional name: 4-(dimethylamino)-N-{1-[(3-fluorophenyl)methyl]-5-oxopyrrolidin-3-yl}butanamide
• Synonyms: 4-(dimethylamino)-N-[1-(3-fluorobenzyl)-5-oxo-3-pyrrolidinyl]butanamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.993192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.691849
• LogD (pH = 7.4): -1.5063349
• Log P: 0.7213829
• Molar Refractivity: 87.1758 cm^3
• Polarizability: 33.476185 Å^3
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 3
• H Donor: 1
• Log P: 2.27
• LOG S: -1.54
• Polar Surface Area: 52.65 Å^2
• Rotatable Bonds: 6